scholarly journals Engineering the Thermal Conductivity of Doped SiGe by Mass Variance: A First-Principles Proof of Concept

2021 ◽  
Vol 7 ◽  
Author(s):  
Konstanze R. Hahn ◽  
Claudio Melis ◽  
Fabio Bernardini ◽  
Luciano Colombo
Keyword(s):  
Thermal Conductivity ◽  
Density Functional ◽  
Phonon Scattering ◽  
Proof Of Concept ◽  
Boltzmann Transport ◽  
Third Order ◽  
Virtual Crystal Approximation ◽  
Density Functional Perturbation Theory ◽  
B Doping ◽  
Analogous Effect

Thermal conductivity of bulk Si0.5 Ge0.5 at room temperature has been calculated using density functional perturbation theory and the phonon Boltzmann transport equation. Within the virtual crystal approximation, second- and third-order interatomic force constants have been calculated to obtain anharmonic phonon scattering terms. An additional scattering term is introduced to account for mass disorder in the alloy. In the same way, mass disorder resulting from n- and p-type dopants with different concentrations has been included, considering doping with III-group elements (p-type) such as B, Al, and Ga, and with V-group elements (n-type) such as N, P, and As. Little effect on the thermal conductivity is observed for all dopants with a concentration below 1021 cm−3. At higher concentration, reduction by up to 50% is instead observed with B-doping in agreement with the highest mass variance. Interestingly, the thermal conductivity even increases with respect to the pristine value for dopants Ga and As. This results from a decrease in the mass variance in the doped alloy, which can be considered a ternary system. Results are compared to the analogous effect on the thermal conductivity in doped Si.

scholarly journals Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Eric Osei-Agyemang ◽  
Challen Enninful Adu ◽  
Ganesh Balasubramanian
Keyword(s):  
Thermal Conductivity ◽  
Figure Of Merit ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Mean Free Path ◽  
Thermoelectric Figure Of Merit ◽  
Boltzmann Transport ◽  
Phonon Modes ◽  
Thermoelectric Figure

AbstractAn emerging chalcogenide perovskite, CaZrSe3, holds promise for energy conversion applications given its notable optical and electrical properties. However, knowledge of its thermal properties is extremely important, e.g. for potential thermoelectric applications, and has not been previously reported in detail. In this work, we examine and explain the lattice thermal transport mechanisms in CaZrSe3 using density functional theory and Boltzmann transport calculations. We find the mean relaxation time to be extremely short corroborating an enhanced phonon–phonon scattering that annihilates phonon modes, and lowers thermal conductivity. In addition, strong anharmonicity in the perovskite crystal represented by the Grüneisen parameter predictions, and low phonon number density for the acoustic modes, results in the lattice thermal conductivity to be limited to 1.17 W m−1 K−1. The average phonon mean free path in the bulk CaZrSe3 sample (N → ∞) is 138.1 nm and nanostructuring CaZrSe3 sample to ~10 nm diminishes the thermal conductivity to 0.23 W m−1 K−1. We also find that p-type doping yields higher predictions of thermoelectric figure of merit than n-type doping, and values of ZT ~0.95–1 are found for hole concentrations in the range 1016–1017 cm−3 and temperature between 600 and 700 K.

Thermal Conductivity Reduction in Few-Layer Graphene

2011 ◽  
Author(s):  
Dhruv Singh ◽  
Jayathi Y. Murthy ◽  
Timothy S. Fisher
Keyword(s):  
Thermal Conductivity ◽  
Weak Coupling ◽  
Phonon Scattering ◽  
Single Layer ◽  
Acoustic Mode ◽  
Single Layer Graphene ◽  
Boltzmann Transport ◽  
Layer Graphene ◽  
Out Of Plane ◽  
Few Layer Graphene

Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with weak coupling between layers, a significant reduction in the thermal conductivity of the out-of-plane acoustic modes is apparent. The main effect of this weak coupling is to open many new three-phonon scattering channels that are otherwise absent in graphene. The highly restrictive selection rule that leads to a high thermal conductivity of ZA phonons in single-layer graphene is only weakly broken with the addition of multiple layers, and ZA phonons still dominate thermal conductivity. We also find that the decrease in thermal conductivity is mainly caused by decreased contributions of the higher-order overtones of the fundamental out-of-plane acoustic mode. Moreover, the extent of reduction is largest when going from single to bilayer graphene and saturates for four layers. The results compare remarkably well over the entire temperature range with measurements of of graphene and graphite.

A High Thermoelectric Performance ZT in p-Type LaSe2 Crystal

2021 ◽  
Vol 871 ◽  
pp. 203-207
Author(s):  
Jian Liu
Keyword(s):  
Thermal Conductivity ◽  
Power Factor ◽  
High Power ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Phonon Transport ◽  
Thermoelectric Performance ◽  
Boltzmann Transport ◽  
High Power Factor ◽  
P Type

In this work, we use first principles DFT calculations, anharmonic phonon scatter theory and Boltzmann transport method, to predict a comprehensive study on the thermoelectric properties as electronic and phonon transport of layered LaSe2 crystal. The flat-and-dispersive type band structure of LaSe2 crystal offers a high power factor. In the other hand, low lattice thermal conductivity is revealed in LaSe2 semiconductor, combined with its high power factor, the LaSe2 crystal is considered a promising thermoelectric material. It is demonstrated that p-type LaSe2 could be optimized to exhibit outstanding thermoelectric performance with a maximum ZT value of 1.41 at 1100K. Explored by density functional theory calculations, the high ZT value is due to its high Seebeck coefficient S, high electrical conductivity, and low lattice thermal conductivity .

THEORETICAL INVESTIGATION OF THE ELASTIC PROPERTIES AND LATTICE DYNAMICS OF THE MgSxSe1-x ALLOY

2007 ◽  
Vol 21 (05) ◽  
pp. 249-259 ◽  
Author(s):  
K. BOUAMAMA ◽  
P. DJEMIA
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Local Density ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Density Functional Perturbation Theory

Structural and elastic properties as well as lattice dynamics of ternary MgS x Se 1-x alloy have been studied using first-principles calculations. These are done using density functional theory (DFT) and density functional perturbation theory (DFPT) within the local density approximation (LDA) and employing the virtual-crystal approximation (VCA). We found that the lattice parameter, the elastic constants and the phonon frequencies follow a quadratic law in x.

Optimization of Thermal Conductivity in Cu Doped AlN Phosphor

2014 ◽  
Vol 1033-1034 ◽  
pp. 1154-1157
Author(s):  
Xue Mei Cai ◽  
Qian Neng Zhou ◽  
Jing Mei Wang ◽  
Bao Ying Wang
Keyword(s):  
Thermal Conductivity ◽  
Perturbation Theory ◽  
Thermal Management ◽  
Impurity Concentration ◽  
Density Functional ◽  
Harmonic Approximation ◽  
Debye Model ◽  
Density Functional Perturbation Theory

Thermal management is one of the major challenges in the development of high powered LEDs. The effects on thermal conductivity of impurity concentration and thickness are studied in Cu doped AlN (AlN:Cu) phosphor in the paper. Density functional perturbation theory (DFPT) and quasi-harmonic approximation (QHA) combined with Debye model are used in the calculation. The results show that thermal conductivity of AlN:Cu is higher than that of Nd doped ytterbium aluminum garnet (YAG:Nd) from 300K up to 1000K thus the temperature of LEDs can be controlled efficiently. Thermal conductivity increases with the rising of thickness while it decreases with the addition of Cu concentration. The influence of Cu concentration on thermal conductivity depends on temperature. The lower the temperature is, the bigger the influence.

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

A Study of Spatially-Resolved Non-Equilibrium in Laser-Irradiated Graphene Using Boltzmann Transport Equation

2013 ◽  
Author(s):  
Ajit K. Vallabhaneni ◽  
James Loy ◽  
Dhruv Singh ◽  
Xiulin Ruan ◽  
Jayathi Murthy
Keyword(s):  
Thermal Conductivity ◽  
Steady State ◽  
Laser Irradiation ◽  
Density Functional ◽  
Boltzmann Transport ◽  
Energy Carriers ◽  
Spatially Resolved ◽  
Scattering Rate ◽  
Phonon Generation ◽  
Non Equilibrium

Raman spectroscopy is typically used to characterize graphene in experiments and also to measure properties like thermal conductivity and optical phonon lifetime. The laser-irradiation processes underlying this measurement technique include coupling between photons, electrons and phonons. Recent experimental studies have shown that e-ph scattering limits the performance of graphene-based electronic devices due to the difference in their timescales of relaxation resulting in various bottleneck effects. Furthermore, recently published thermal conductivity measurements on graphene are sensitive to the laser spot size which strengthens the possibility of non-equilibrium between various phonon groups. These studies point to the need to study the spatially-resolved non-equilibrium between various energy carriers in graphene. In this work, we demonstrate non-equilibrium in the e-ph interactions in graphene by solving the linearized electron and phonon Boltzmann transport equations (BTE) iteratively under steady state conditions. We start by assuming that all the electrons equilibrate rapidly to an elevated temperature under laser-irradiation and they gradually relax by phonon emission and reach a steady state. The electron and phonon BTEs are coupled because the e-ph scattering rate depends on the phonon population while the rate of phonon generation depends on the e-ph scattering rate. We used density-functional theory/density-functional perturbation theory (DFT/DFPT) to calculate the electronic eigen states, phonon frequencies and the e-ph coupling matrix elements. We calculated the rate of energy loss from the hot electrons in terms of the phonon generation rate (PGR) which serve as an input for solving the BTE. Likewise, ph-ph relaxation times are calculated from the anharmonic lattice dynamics (LD)/FGR. Through our work, we obtained the spatially resolved temperature profiles of all the relevant energy carriers throughout the entire domain; these are impossible to obtain through experiments.

scholarly journals Theoretical calculation for the phonon spectrum and thermodynamic functions of vanadium and its hydride

2021 ◽  
Vol 252 ◽  
pp. 03039
Author(s):  
Qiang Wei-rong ◽  
Wang Xiao-mei ◽  
Liu Wei-qi
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Free Energies ◽  
Generalized Gradient ◽  
Virtual Crystal Approximation ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Density Functional Perturbation Theory ◽  
Densities Of States

Based on density functional theory(DFT), using virtual crystal approximation and generalized gradient approximation(GGA)with pseudopotential method, the lattices and energies for five crystallines of vanadium hydrides are optimized and calculated. The phonon densities of states are calculated based on density functional perturbation theory(DFPT). The standard Heat capacities, Entropies, Helmholtz free energies and Gibbs functions of vanadium and its hydride are deduced at 298.15K. The calculated results are discussed and compared with experimental data.

Electron short-wave phonon scattering in crystals with chalcopyrite lattice

2020 ◽  
Vol 98 (8) ◽  
pp. 818-823
Author(s):  
V.G. Tyuterev
Keyword(s):  
Density Functional ◽  
Phonon Scattering ◽  
Theoretical Calculations ◽  
Short Wave ◽  
Coupling Constants ◽  
Conduction Bands ◽  
Density Functional Perturbation Theory ◽  
Intervalley Scattering ◽  
Chalcopyrite Lattice ◽  
Good Agreement

Electron short-wavelength phonon scattering is an effective channel for energy relaxation in crystals with a pseudo-direct optical gap. The equilibrium parameters of crystal structures and spectra of electrons and phonons in the ternary chalcopyrite compounds ZnSiP2 and ZnGeP2 are calculated self-consistently in good agreement with available experimental and theoretical calculations. The ab initio probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of the pseudo-direct-gap compounds ZnSiP2 and ZnGeP2 between the central Γ minima and the lowest lateral minima (valleys) at the T and N points have been calculated using the density functional perturbation theory. Electron–phonon scattering rates associated with intervalley phonons are calculated. Coupling constants for intervalley phonons in the chalcopyrite phosphides are close to their values in Si, Ge, and in the binary analog GaP.

Spectral Detail of Phonon Conduction and Scattering in Graphene

2011 ◽  
Author(s):  
Dhruv Singh ◽  
Jayathi Y. Murthy ◽  
Timothy S. Fisher
Keyword(s):  
Thermal Conductivity ◽  
Phonon Scattering ◽  
Interatomic Potential ◽  
Phonon Dispersion ◽  
Transition Probabilities ◽  
Transition Probability ◽  
Phonon Transport ◽  
Temperature Perturbation ◽  
Boltzmann Transport ◽  
Wide Range

This paper examines the thermodynamic and thermal transport properties of the 2D graphene lattice. The interatomic interactions are modeled using the Tersoff interatomic potential and are used to evaluate phonon dispersion curves, density of states and thermodynamic properties of graphene as functions of temperature. Perturbation theory is applied to calculate the transition probabilities for three-phonon scattering. The matrix elements of the perturbing Hamiltonian are calculated using the anharmonic interatomic force constants obtained from the interatomic potential as well. An algorithm to accurately quantify the contours of energy balance for three-phonon scattering events is presented and applied to calculate the net transition probability from a given phonon mode. Under the linear approximation, the Boltzmann transport equation (BTE) is applied to compute the thermal conductivity of graphene, giving spectral and polarization-resolved information. Predictions of thermal conductivity for a wide range of parameters elucidate the behavior of diffusive phonon transport. The complete spectral detail of selection rules, important phonon scattering pathways, and phonon relaxation times in graphene are provided, contrasting graphene with other materials, along with implications for graphene electronics. We also highlight the specific scattering processes that are important in Raman spectroscopy based measurements of graphene thermal conductivity, and provide a plausible explanation for the observed dependence on laser spot size.

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